benzyl 3-but-3-ynyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C20H23NO2 — CID 171972594

IUPACbenzyl 3-but-3-ynyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESC#CCCC1=CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C20H23NO2/c1-2-3-8-17-13-18-11-7-12-19(14-17)21(18)20(22)23-15-16-9-5-4-6-10-16/h1,4-6,9-10,13,18-19H,3,7-8,11-12,14-15H2
InChIKeySPHYJOHPMXXEHJ-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.29
Rot. Bonds4

About benzyl 3-but-3-ynyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

benzyl 3-but-3-ynyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171972594) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is benzyl 3-but-3-ynyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-but-3-ynyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171972594
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Namebenzyl 3-but-3-ynyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESC#CCCC1=CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C20H23NO2/c1-2-3-8-17-13-18-11-7-12-19(14-17)21(18)20(22)23-15-16-9-5-4-6-10-16/h1,4-6,9-10,13,18-19H,3,7-8,11-12,14-15H2
InChIKeySPHYJOHPMXXEHJ-UHFFFAOYSA-N
XLogP4.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-[2-(dimethylamino)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972294
benzyl 3-(2-cyanoethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973603
benzyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968257
benzyl 3-(3,3-dimethoxypropyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970330
benzyl 3-[2-(2-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968256
benzyl 3-(2-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970598
benzyl 3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967922
benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584
benzyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967634
benzyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970550
9H-fluoren-9-ylmethyl 3-(2-phenylethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966500
benzyl 3-(2,3,6-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968246

Frequently Asked Questions

What is the IUPAC name of benzyl 3-but-3-ynyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl 3-but-3-ynyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171972594) is benzyl 3-but-3-ynyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl 3-but-3-ynyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl 3-but-3-ynyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is C#CCCC1=CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-but-3-ynyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is SPHYJOHPMXXEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-2-3-8-17-13-18-11-7-12-19(14-17)21(18)20(22)23-15-16-9-5-4-6-10-16/h1,4-6,9-10,13,18-19H,3,7-8,11-12,14-15H2.
What are the key properties of benzyl 3-but-3-ynyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl 3-but-3-ynyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-but-3-ynyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171972594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).